Mrv1909 12232016352D          

 38 42  0  0  1  0            999 V2000
    1.4521    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    3.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    4.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    4.7643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1772    4.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2168    5.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    6.0338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7647    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    7.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    8.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792    8.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042    8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542    8.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973    5.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    4.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    4.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2586    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 12 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  9 27  1  0  0  0  0
 28  3  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16406

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C=C(S1)C(=O)C1=C(N[C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)C2)N=CN=C1)[C@@H]1NCCC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1

> <INCHI_KEY>
LXRZVMYMQHNYJB-UNXOBOICSA-N

> <FORMULA>
C25H28ClN5O5S2

> <MOLECULAR_WEIGHT>
578.1

> <EXACT_MASS>
577.1220391

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8566055951495843

> <JCHEM_AVERAGE_POLARIZABILITY>
58.6901438449902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,4R)-4-[(5-{4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl]methyl sulfamate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.116738624000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.839238786444671

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.398410151243622

> <JCHEM_PKA_STRONGEST_BASIC>
7.731989948733786

> <JCHEM_POLAR_SURFACE_AREA>
156.53

> <JCHEM_REFRACTIVITY>
147.2642999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin-3-glucoside

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16406

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Subasumstat

> <SYNONYMS>
Subasumstat

$$$$